3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
7.0371 -1.3829 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 0.0234 -0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1792 1.2363 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5081 -0.4101 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -0.7789 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 -1.0653 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9917 0.6828 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6093 0.9870 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 -2.0509 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0913 -0.3443 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2576 0.2954 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 0.8816 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1336 1.8395 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 1.4644 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 0.1467 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 3.2528 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -0.3318 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 0.5283 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4091 -1.6583 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4777 0.0653 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 -2.1214 0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7587 -1.2596 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 -1.6562 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 -0.6666 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 1.1623 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 1.4571 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7124 1.4486 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6566 1.7997 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7888 -2.8291 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6538 -2.5473 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0133 -0.7814 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0729 0.1342 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1357 -0.1202 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 -0.5151 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4359 2.0906 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 2.1957 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 3.6807 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 3.8872 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2107 3.3132 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9861 1.5602 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -2.3534 0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2828 0.7343 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9441 -3.1524 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7827 -1.6204 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 12 2 0 0 0 0
5 15 2 0 0 0 0
6 9 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methyl-N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine
4.2 InChl
InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
4.3 InChlKey
LDMWSLGGVTVJPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
